tert-butyl (2R,3S)-2-[(2S,4R)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-(spiro[2.5]octan-6-ylmethyl)pyrrolidine-1-carbonyl]-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate

C38H55N7O5 — CID 166139533

IUPACtert-butyl (2R,3S)-2-[(2S,4R)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-(spiro[2.5]octan-6-ylmethyl)pyrrolidine-1-carbonyl]-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
SMILESCn1nnc2cc(CNC(=O)[C@@H]3C[C@@H](CC4CCC5(CC4)CC5)CN3C(=O)[C@H]3[C@@H](C(=O)N4CCCC4)CCCN3C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C38H55N7O5/c1-37(2,3)50-36(49)44-19-7-8-28(34(47)43-17-5-6-18-43)32(44)35(48)45-24-27(20-25-11-13-38(14-12-25)15-16-38)22-31(45)33(46)39-23-26-9-10-30-29(21-26)40-41-42(30)4/h9-10,21,25,27-28,31-32H,5-8,11-20,22-24H2,1-4H3,(H,39,46)/t27-,28+,31+,32-/m1/s1
InChIKeyPHTOYUKMPFCOFE-JTOFGFGCSA-N
MW689.90 g/mol
LogP4.80
Rot. Bonds7

About tert-butyl (2R,3S)-2-[(2S,4R)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-(spiro[2.5]octan-6-ylmethyl)pyrrolidine-1-carbonyl]-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate

tert-butyl (2R,3S)-2-[(2S,4R)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-(spiro[2.5]octan-6-ylmethyl)pyrrolidine-1-carbonyl]-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate (PubChem CID 166139533) has the molecular formula C38H55N7O5 and a molecular weight of 689.90 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-[(2S,4R)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-(spiro[2.5]octan-6-ylmethyl)pyrrolidine-1-carbonyl]-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-[(2S,4R)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-(spiro[2.5]octan-6-ylmethyl)pyrrolidine-1-carbonyl]-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
PubChem CID166139533
Molecular FormulaC38H55N7O5
Molecular Weight689.90 g/mol
Exact Mass689.43
IUPAC Nametert-butyl (2R,3S)-2-[(2S,4R)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-(spiro[2.5]octan-6-ylmethyl)pyrrolidine-1-carbonyl]-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
SMILESCn1nnc2cc(CNC(=O)[C@@H]3C[C@@H](CC4CCC5(CC4)CC5)CN3C(=O)[C@H]3[C@@H](C(=O)N4CCCC4)CCCN3C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C38H55N7O5/c1-37(2,3)50-36(49)44-19-7-8-28(34(47)43-17-5-6-18-43)32(44)35(48)45-24-27(20-25-11-13-38(14-12-25)15-16-38)22-31(45)33(46)39-23-26-9-10-30-29(21-26)40-41-42(30)4/h9-10,21,25,27-28,31-32H,5-8,11-20,22-24H2,1-4H3,(H,39,46)/t27-,28+,31+,32-/m1/s1
InChIKeyPHTOYUKMPFCOFE-JTOFGFGCSA-N
XLogP4.80
TPSA129.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.90
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R,3S)-2-[(2S,4R)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-(spiro[2.5]octan-6-ylmethyl)pyrrolidine-1-carbonyl]-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate with MolForge

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Related Compounds

(2S)-N-[(1-methylbenzotriazol-5-yl)methyl]-1-(5-oxo-5-pyrrolidin-1-ylpentanoyl)pyrrolidine-2-carboxamide
CID 139554250
1-(2-amino-4-methyl-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 165163386
(2R,3S)-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1,3-dicarboxylic acid
CID 174223659
(2S,4R)-1-[(2R)-2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 165163614
1-[2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 165163646
(2S,4R)-1-[(2R)-2-amino-5-(2-methylpyrrolidin-1-yl)-5-oxopentanoyl]-4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 167175911
1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(2,4-difluorophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 165163633
1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxamide
CID 165163428
1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(4-cyanophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 139553289
1-(2-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl)-4-[(3-bromophenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 139553286
N-[(1-methylbenzotriazol-5-yl)methyl]-1-(4-phenylpyrrolidine-2-carbonyl)-4-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 165163341
1-[2-amino-5-(2-methylpiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 139553572

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-[(2S,4R)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-(spiro[2.5]octan-6-ylmethyl)pyrrolidine-1-carbonyl]-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-2-[(2S,4R)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-(spiro[2.5]octan-6-ylmethyl)pyrrolidine-1-carbonyl]-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate (CID 166139533) is tert-butyl (2R,3S)-2-[(2S,4R)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-(spiro[2.5]octan-6-ylmethyl)pyrrolidine-1-carbonyl]-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-2-[(2S,4R)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-(spiro[2.5]octan-6-ylmethyl)pyrrolidine-1-carbonyl]-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-2-[(2S,4R)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-(spiro[2.5]octan-6-ylmethyl)pyrrolidine-1-carbonyl]-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate is Cn1nnc2cc(CNC(=O)[C@@H]3C[C@@H](CC4CCC5(CC4)CC5)CN3C(=O)[C@H]3[C@@H](C(=O)N4CCCC4)CCCN3C(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl (2R,3S)-2-[(2S,4R)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-(spiro[2.5]octan-6-ylmethyl)pyrrolidine-1-carbonyl]-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate?
The InChIKey is PHTOYUKMPFCOFE-JTOFGFGCSA-N. The full InChI is InChI=1S/C38H55N7O5/c1-37(2,3)50-36(49)44-19-7-8-28(34(47)43-17-5-6-18-43)32(44)35(48)45-24-27(20-25-11-13-38(14-12-25)15-16-38)22-31(45)33(46)39-23-26-9-10-30-29(21-26)40-41-42(30)4/h9-10,21,25,27-28,31-32H,5-8,11-20,22-24H2,1-4H3,(H,39,46)/t27-,28+,31+,32-/m1/s1.
What are the key properties of tert-butyl (2R,3S)-2-[(2S,4R)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-(spiro[2.5]octan-6-ylmethyl)pyrrolidine-1-carbonyl]-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate?
tert-butyl (2R,3S)-2-[(2S,4R)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-(spiro[2.5]octan-6-ylmethyl)pyrrolidine-1-carbonyl]-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate has a molecular weight of 689.90 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-[(2S,4R)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-(spiro[2.5]octan-6-ylmethyl)pyrrolidine-1-carbonyl]-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 166139533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).